semi_empirical_int_utils Module Reference

Utilities for Integrals for semi-empiric methods. More...

Functions/Subroutines
real(kind=dp) function, public	ijkl_sp (sepi, sepj, ij, kl, li, lj, lk, ll, ic, r, se_int_control, se_int_screen, itype)
	General driver for computing semi-empirical integrals <ij|kl> with sp basis set. This code uses the old definitions of quadrupoles and therefore cannot be used for integrals involving d-orbitals (which require a definition of quadrupoles based on the rotational invariant property)
real(kind=dp) function, public	d_ijkl_sp (sepi, sepj, ij, kl, li, lj, lk, ll, ic, r, se_int_control, se_int_screen, itype)
	General driver for computing derivatives of semi-empirical integrals <ij|kl> with sp basis set. This code uses the old definitions of quadrupoles and therefore cannot be used for integrals involving d-orbitals (which requires a definition of quadrupoles based on the rotational invariant property)
real(kind=dp) function, public	ijkl_d (sepi, sepj, ij, kl, li, lj, lk, ll, ic, r, se_int_control, se_int_screen, itype)
	General driver for computing semi-empirical integrals <ij|kl> involving d-orbitals. The choice of the linear quadrupole was REALLY unhappy in the first development of the NDDO codes. That choice makes impossible the merging of the integral code with or without d-orbitals unless a reparametrization of all NDDO codes for s and p orbitals will be performed.. more over the choice of the linear quadrupole does not make calculations rotational invariants (of course the rotational invariant can be forced). The definitions of quadrupoles for d-orbitals is the correct one in order to have the rotational invariant property by construction..
real(kind=dp) function, public	d_ijkl_d (sepi, sepj, ij, kl, li, lj, lk, ll, ic, r, se_int_control, se_int_screen, itype)
	General driver for computing the derivatives of semi-empirical integrals <ij|kl> involving d-orbitals. The choice of the linear quadrupole was REALLY unhappy in the first development of the NDDO codes. That choice makes impossible the merging of the integral code with or without d-orbitals unless a reparametrization of all NDDO codes for s and p orbitals will be performed.. more over the choice of the linear quadrupole does not make calculations rotational invariants (of course the rotational invariant can be forced). The definitions of quadrupoles for d-orbitals is the correct one in order to have the rotational invariant property by construction..
recursive subroutine, public	rotmat (sepi, sepj, rjiv, r, ij_matrix, do_derivatives, do_invert, debug_invert)
	Computes the general rotation matrices for the integrals between I and J (J>=I)
recursive subroutine, public	rot_2el_2c_first (sepi, sepj, rijv, se_int_control, se_taper, invert, ii, kk, rep, logv, ij_matrix, v, lgrad, rep_d, v_d, logv_d, drij)
	First Step of the rotation of the two-electron two-center integrals in SPD basis.
subroutine, public	store_2el_2c_diag (limij, limkl, ww, w, ww_dx, ww_dy, ww_dz, dw)
	Store the two-electron two-center integrals in diagonal form.

Detailed Description

Utilities for Integrals for semi-empiric methods.

Author

Teodoro Laino (03.2008) [tlaino] - University of Zurich

Function/Subroutine Documentation

ijkl_sp()

real(kind=dp) function, public semi_empirical_int_utils::ijkl_sp	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		integer, intent(in)	ij,
		integer, intent(in)	kl,
		integer, intent(in)	li,
		integer, intent(in)	lj,
		integer, intent(in)	lk,
		integer, intent(in)	ll,
		integer, intent(in)	ic,
		real(kind=dp), intent(in)	r,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_int_screen_type), intent(in)	se_int_screen,
		integer, intent(in)	itype
	)

General driver for computing semi-empirical integrals <ij|kl> with sp basis set. This code uses the old definitions of quadrupoles and therefore cannot be used for integrals involving d-orbitals (which require a definition of quadrupoles based on the rotational invariant property)

Parameters

sepi	...
sepj	...
ij	...
kl	...
li	...
lj	...
lk	...
ll	...
ic	...
r	...
se_int_control	...
se_int_screen	...
itype	...

Returns

...

Date

04.2008 [tlaino]

Author

Teodoro Laino [tlaino] - University of Zurich

Definition at line 308 of file semi_empirical_int_utils.F.

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d_ijkl_sp()

real(kind=dp) function, public semi_empirical_int_utils::d_ijkl_sp	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		integer, intent(in)	ij,
		integer, intent(in)	kl,
		integer, intent(in)	li,
		integer, intent(in)	lj,
		integer, intent(in)	lk,
		integer, intent(in)	ll,
		integer, intent(in)	ic,
		real(kind=dp), intent(in)	r,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_int_screen_type), intent(in)	se_int_screen,
		integer, intent(in)	itype
	)

General driver for computing derivatives of semi-empirical integrals <ij|kl> with sp basis set. This code uses the old definitions of quadrupoles and therefore cannot be used for integrals involving d-orbitals (which requires a definition of quadrupoles based on the rotational invariant property)

Parameters

sepi	...
sepj	...
ij	...
kl	...
li	...
lj	...
lk	...
ll	...
ic	...
r	...
se_int_control	...
se_int_screen	...
itype	...

Returns

...

Date

05.2008 [tlaino]

Author

Teodoro Laino [tlaino] - University of Zurich

Definition at line 357 of file semi_empirical_int_utils.F.

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ijkl_d()

real(kind=dp) function, public semi_empirical_int_utils::ijkl_d	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		integer, intent(in)	ij,
		integer, intent(in)	kl,
		integer, intent(in)	li,
		integer, intent(in)	lj,
		integer, intent(in)	lk,
		integer, intent(in)	ll,
		integer, intent(in)	ic,
		real(kind=dp), intent(in)	r,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_int_screen_type), intent(in)	se_int_screen,
		integer, intent(in)	itype
	)

General driver for computing semi-empirical integrals <ij|kl> involving d-orbitals. The choice of the linear quadrupole was REALLY unhappy in the first development of the NDDO codes. That choice makes impossible the merging of the integral code with or without d-orbitals unless a reparametrization of all NDDO codes for s and p orbitals will be performed.. more over the choice of the linear quadrupole does not make calculations rotational invariants (of course the rotational invariant can be forced). The definitions of quadrupoles for d-orbitals is the correct one in order to have the rotational invariant property by construction..

Parameters

sepi	...
sepj	...
ij	...
kl	...
li	...
lj	...
lk	...
ll	...
ic	...
r	...
se_int_control	...
se_int_screen	...
itype	...

Returns

...

Date

03.2008 [tlaino]

Author

Teodoro Laino [tlaino] - University of Zurich

Definition at line 1197 of file semi_empirical_int_utils.F.

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d_ijkl_d()

real(kind=dp) function, public semi_empirical_int_utils::d_ijkl_d	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		integer, intent(in)	ij,
		integer, intent(in)	kl,
		integer, intent(in)	li,
		integer, intent(in)	lj,
		integer, intent(in)	lk,
		integer, intent(in)	ll,
		integer, intent(in)	ic,
		real(kind=dp), intent(in)	r,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_int_screen_type), intent(in)	se_int_screen,
		integer, intent(in)	itype
	)

General driver for computing the derivatives of semi-empirical integrals <ij|kl> involving d-orbitals. The choice of the linear quadrupole was REALLY unhappy in the first development of the NDDO codes. That choice makes impossible the merging of the integral code with or without d-orbitals unless a reparametrization of all NDDO codes for s and p orbitals will be performed.. more over the choice of the linear quadrupole does not make calculations rotational invariants (of course the rotational invariant can be forced). The definitions of quadrupoles for d-orbitals is the correct one in order to have the rotational invariant property by construction..

Parameters

sepi	...
sepj	...
ij	...
kl	...
li	...
lj	...
lk	...
ll	...
ic	...
r	...
se_int_control	...
se_int_screen	...
itype	...

Returns

...

Date

03.2008 [tlaino]

Author

Teodoro Laino [tlaino] - University of Zurich

Definition at line 1252 of file semi_empirical_int_utils.F.

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rotmat()

recursive subroutine, public semi_empirical_int_utils::rotmat	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(kind=dp), dimension(3), intent(in)	rjiv,
		real(kind=dp), intent(in)	r,
		type(rotmat_type), pointer	ij_matrix,
		logical, intent(in)	do_derivatives,
		logical, intent(out), optional	do_invert,
		logical, intent(in), optional	debug_invert
	)

Computes the general rotation matrices for the integrals between I and J (J>=I)

Parameters

sepi	...
sepj	...
rjiv	...
r	...
ij_matrix	...
do_derivatives	...
do_invert	...
debug_invert	...

Date

04.2008 [tlaino]

Author

Teodoro Laino [tlaino] - University of Zurich

Definition at line 1881 of file semi_empirical_int_utils.F.

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rot_2el_2c_first()

recursive subroutine, public semi_empirical_int_utils::rot_2el_2c_first	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(kind=dp), dimension(3), intent(in)	rijv,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper,
		logical, intent(in)	invert,
		integer, intent(in)	ii,
		integer, intent(in)	kk,
		real(kind=dp), dimension(491), intent(in)	rep,
		logical, dimension(45, 45), intent(out)	logv,
		type(rotmat_type), pointer	ij_matrix,
		real(kind=dp), dimension(45, 45), intent(out)	v,
		logical, intent(in)	lgrad,
		real(kind=dp), dimension(491), intent(in), optional	rep_d,
		real(kind=dp), dimension(3, 45, 45), intent(out), optional	v_d,
		logical, dimension(45, 45), intent(out), optional	logv_d,
		real(kind=dp), dimension(3), intent(in), optional	drij
	)

First Step of the rotation of the two-electron two-center integrals in SPD basis.

Parameters

sepi	...
sepj	...
rijv	...
se_int_control	...
se_taper	...
invert	...
ii	...
kk	...
rep	...
logv	...
ij_matrix	...
v	...
lgrad	...
rep_d	...
v_d	...
logv_d	...
drij	...

Date

04.2008 [tlaino]

Author

Teodoro Laino [tlaino] - University of Zurich

Definition at line 2293 of file semi_empirical_int_utils.F.

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store_2el_2c_diag()

subroutine, public semi_empirical_int_utils::store_2el_2c_diag	(	integer, intent(in)	limij,
		integer, intent(in)	limkl,
		real(kind=dp), dimension(limkl, limij), intent(in), optional	ww,
		real(kind=dp), dimension(:), intent(inout), optional	w,
		real(kind=dp), dimension(limkl, limij), intent(in), optional	ww_dx,
		real(kind=dp), dimension(limkl, limij), intent(in), optional	ww_dy,
		real(kind=dp), dimension(limkl, limij), intent(in), optional	ww_dz,
		real(kind=dp), dimension(:, :), intent(inout), optional	dw
	)

Store the two-electron two-center integrals in diagonal form.

Parameters

limij	...
limkl	...
ww	...
w	...
ww_dx	...
ww_dy	...
ww_dz	...
dw	...

Date

04.2008 [tlaino]

Author

Teodoro Laino [tlaino] - University of Zurich

Definition at line 2628 of file semi_empirical_int_utils.F.

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